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Model for formation_energy_peratomΒΆ

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the superconducting transition temperature of 3D materials. Ref: https://www.nature.com/articles/s41524-022-00933-1.
atomgpt_modelcfidalignn_modelcgcnn_model00.511.522.5
AI-SinglePropertyPrediction-Tc_supercon-dft_3d-test-maeMAE (Tc_supercon)


Reference(s): https://www.nature.com/articles/s41524-021-00650-1, https://arxiv.org/abs/2405.03680, https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.120.145301, https://doi.org/10.1103/PhysRevMaterials.2.083801, https://www.nature.com/articles/s41524-022-00933-1

Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modeldft_3d2.0316ALIGNN61601-14-2023CSV, JSON, run.sh, Info
cgcnn_modeldft_3d2.5743CGCNN61601-14-2023CSV, JSON, run.sh, Info
atomgpt_modeldft_3d1.5187AtomGPT61605-23-2024CSV, JSON, run.sh, Info
cfiddft_3d1.9989JARVIS61601-14-2023CSV, JSON, run.sh, Info